Understanding the role of ions and water molecules in the NaCl dissolution process

The dissolution of NaCl in water is one of the most common everyday processes, yet it remains poorly understood at the molecular level. Here we report the results of an extensive density functional theory study in which the initial stages of NaCl dissolution have been examined at low water coverages. Our specific approach is to study how the energetic cost of moving an ion or a pair of ions to a less coordinated site at the surface of various NaCl crystals varies with the number of water molecules adsorbed on the surface. This "microsolvation" approach allows us to study the dependence of the defect energies on the number of water molecules in the cluster and thus to establish when and where dissolution becomes favorable. Moreover, this approach allows us to understand the roles of the individual ions and water molecules in the dissolution process. Consistent with previous work we identify a clear preference for dissolution of Cl ions over Na ions. However, the detailed information obtained here leads to the conclusion that the process is governed by the higher affinity of the water molecules to Na ions than to Cl ions. The Cl ions are released first as this exposes more Na ions at the surface creating favorable adsorption sites for water. We discuss how this mechanism is likely to be effective for other alkali halides

The random phase approximation applied to ice

Standard density functionals without van der Waals interactions yield an unsatisfactory description of ice phases, specifically, high density phases occurring under pressure are too unstable compared to the common low density phase I$_h$ observed at ambient conditions. Although the description is improved by using functionals that include van der Waals interactions, the errors in relative volumes remain sizable. Here we assess the random phase approximation (RPA) for the correlation energy and compare our results to experimental data as well as diffusion Monte Carlo data for ice. The RPA yields a very balanced description for all considered phases, approaching the accuracy of diffusion Monte Carlo in relative energies and volumes. This opens a route towards a concise description of molecular water phases on surfaces and in cavities

Formal concept analize za procjenu dodataka na proces galvanizacije

Formal concept analysis is a new mathematical approach to data analysis, data mining and to discavering patterns in data. The result of the application of the formal concept analysis method to the behavior of the galvanizing of rimmed steel is presented. Effects of additives in the galvanizing process have been correlated to the chemical element properties of the additives. This model may also help to design new alloys as additives in the galvanizing process.Formal concept analiza je novi matematički pristup analizi podataka, pretraživanjem podataka i otkrivanja. Rezultati primjene metodologije formal concept analize na ponašanje galvaniziranih čeličnih naplatake su dani. Efekti dodataka u procesu galvanizacije su u korelaciji sa svojstvima kemijskih elementa aditiva. Taj model može također pomoći u dizajniranju novih legura kao aditiva u procesu galvanizacije

The Influence of Management on Health Status of \u3cem\u3eFestuca Rubra\u3c/em\u3e in Mountain Meadows

Snijders & Winkelhorst (1996) investigated swards in West Europe and showed that it was not the snow mould (Microdochium nivale) but other species of the genus Fusarium (F. cerealis (Cooke) Sacc., F. graminearum Schwabe, F. culmorum (Wm. G. Sm.) Sacc. and F. acuminatum Ellis & Everh.) that caused serious damage to grasslands where Lolium perenne L. and Festuca rubra L. were dominant components. In this study the spread and harmfulness of pathogeneous fungi involved in damage to and death of some species (Festuca rubra L., Holcus mollis L.) in grass swards was examined

Development and recent activity of the San Andrés landslide on El Hierro, Canary Islands, Spain

Extremely voluminous landslides with a long run-out (also known as megalandslides) on oceanic volcanic islands are infrequent denudational processes on such islands. At the same time, they represent a major geological hazard that must be looked into to avoid negative consequences for the inhabitants of these islands. Their occurrence can be related to periods of intense seismo-volcanic activity, similar to that which occurred on El Hierro Island over 2011-2012. Landslides on volcanic islands are studied using onshore and offshore geological, geophysical and geomorphological records, considering their unique triggering conditions (e.g. lava intrusions, eruptive vents, magma chamber collapses). Previous work has pointed out similarities between specific cases of landslides on volcanic islands and deep-seated gravitational slope deformations (DSGSDs) which are typical in high mountain settings. Nevertheless, the methodological approaches and concepts used to investigate DSGSDs are not commonly applied on volcanic islands studies, even though their use may provide new information about the development stage, recent movements and future hazards. Therefore, this approach for studying the San Andrés landslide (SAL) on El Hierro (Canary Islands) has been developed applying a detailed morphological field mapping, an interpretation of digital elevation models, structural measurements, kinematic testing, and a precise movement monitoring system. The acquired information revealed a strong structural influence on the landslide morphology and the presence of sets of weakened planes acting as the sliding surfaces of the SAL or secondary landslides within its body. The presence of secondary landslides, deep erosive gullies, coastal cliffs and high on-shore relative relief also suggests a high susceptibility to future landslide movement. Direct monitoring on the landslide scarps and the slip plane, performed between February 2013 and July 2014, using an automated optical-mechanical crack gauge with a precision of up to 10-2 mm, detected creep movement in the order of 1 mm yr-1 with a persistent sinistral component as well as episodic horizontal and a subtle vertical movement. This monitoring will continue in the future in order to verify the initial observations, which instead of long-term movement patterns, could represent a landslide response to the period of an intense seismo-volcanic activity during 2011-12.The authors would like to thank the National Geographic Society/Waitt Grants Program (No. W244-12) and CzechGeo/EPOS (Project No. LM2010008) for the financial support of the research. We also thank the Spanish National Geographical Institute and the El Hierro Island Authority whose personnel provided us with useful support during the field installation of the measuring instruments. This work was carried out thanks to the unconditional support of the long-term conceptual development research organisation RVO: 67985891.Peer reviewe

Benchmarking van der Waals Density Functionals with Experimental Data: Potential Energy Curves for H2 Molecules on Cu(111), (100), and (110) Surfaces

Detailed physisorption data from experiment for the H_2 molecule on low-index Cu surfaces challenge theory. Recently, density-functional theory (DFT) has been developed to account for nonlocal correlation effects, including van der Waals (dispersion) forces. We show that the functional vdW-DF2 gives a potential-energy curve, potential-well energy levels, and difference in lateral corrugation promisingly close to the results obtained by resonant elastic backscattering-diffraction experiments. The backscattering barrier is found selective for choice of exchange-functional approximation. Further, the DFT-D3 and TS-vdW corrections to traditional DFT formulations are also benchmarked, and deviations are analyzed.Comment: 15 pages, 9 figure

Climate change and the global pattern of moraine-dammed glacial lake outburst floods

This is the author accepted manuscript. The final version is available from EGU via the DOI in this recordThe published version, as published in The Cryosphere, is in ORE: http://hdl.handle.net/10871/32433Despite recent research identifying a clear anthropogenic impact on glacier recession, the effect of recent climate change on glacier-related hazards is at present unclear. Here we present the first global spatio-temporal assessment of glacial lake outburst floods (GLOFs) focusing explicitly on lake drainage following moraine dam failure. These floods occur as mountain glaciers recede and downwaste and many have an enormous impact on downstream communities and infrastructure. Our assessment of GLOFs associated with the collapse of moraine-dammed lakes provides insights into the historical trends of GLOFs and their distributions under current and future global climate change. We observe a clear global increase in GLOF frequency and their regularity around 1930, which likely represents a lagged response to post-Little Ice Age warming. Notably, we also show that GLOF frequency and their regularity – rather unexpectedly – has declined in recent decades even during a time of rapid glacier recession. Although previous studies have suggested that GLOFs will increase in response to climate warming and glacier recession, our global results demonstrate that this has not yet clearly happened. From assessment of the timing of climate forcing, lag times in glacier recession, lake formation and moraine dam failure, we predict increased GLOF frequencies during the next decades and into the 22nd century.SH was funded by a Leverhulme Research Fellowship. SH, RAB and AW acknowledge funding under the HELIX (European Union Seventh Framework Programme FP7/2007-2013 under grant agreement n° 603864). AW and RAB acknowledge funding from the Joint UK DECC/Defra Met Office Hadley Centre Climate Programme (GA01101)

Climate Change and the Global Pattern of Moraine-Dammed Glacial Lake Outburst Floods

Despite recent research identifying a clear anthropogenic impact on glacier recession, the effect of recent climate change on glacier-related hazards is at present unclear. Here we present the first global spatio-temporal assessment of glacial lake outburst floods (GLOFs) focusing explicitly on lake drainage following moraine dam failure. These floods occur as mountain glaciers recede and downwaste. GLOFs can have an enormous impact on downstream communities and infrastructure. Our assessment of GLOFs associated with the rapid drainage of moraine-dammed lakes provides insights into the historical trends of GLOFs and their distributions under current and future global climate change. We observe a clear global increase in GLOF frequency and their regularity around 1930, which likely represents a lagged response to post-Little Ice Age warming. Notably, we also show that GLOF frequency and regularity – rather unexpectedly – have declined in recent decades even during a time of rapid glacier recession. Although previous studies have suggested that GLOFs will increase in response to climate warming and glacier recession, our global results demonstrate that this has not yet clearly happened. From an assessment of the timing of climate forcing, lag times in glacier recession, lake formation and moraine-dam failure, we predict increased GLOF frequencies during the next decades and into the 22nd century